semiempirical calculations

Marius Retegan marius.s... at gmail.com
Tue Sep 15 13:42:43 CEST 2009


Hello,
I'm having some problem running semiempirical calculations with the latest
cvs version of the code. The input attached to the e-mail is that of a
simple geometry optimization of EtLi with PM6, that is working with a
previous version (CP2K| Last CVS entry xray_diffraction.F/1.25/Wed Feb  4
08:44:19 2009), but not with the latest cvs code.
Any ideas?
Marius
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20090915/586a628d/attachment.html>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: EtLi.inp
Type: application/octet-stream
Size: 1123 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20090915/586a628d/attachment.obj>


More information about the CP2K-user mailing list